CID 3681727

Ethyl 6-oxo-6-phenylhexanoate

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CCOC(=O)CCCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C14H18O3/c1-2-17-14(16)11-7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3

InChIKey

ODRIXXZKVYCRTE-UHFFFAOYSA-N

Compound name

ethyl 6-oxo-6-phenylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 234.1256 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.132876	155.0
[M+Na]+	257.114818	160.3
[M-H]-	233.118324	157.8
[M+NH4]+	252.159423	172.5
[M+K]+	273.088758	158.4
[M+H-H2O]+	217.122860	148.2
[M+HCOO]-	279.123801	177.0
[M+CH3COO]-	293.139451	191.7
[M+Na-2H]-	255.100266	158.0
[M]+	234.12505142	158.3
[M]-	234.12614858	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe